N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide

C25H25ClFN3O2S — CID 54787676

IUPACN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H25ClFN3O2S/c26-20-10-19(4-5-21(20)27)28-22(31)17-2-1-3-18(9-17)29-24(33)30-23(32)25-11-14-6-15(12-25)8-16(7-14)13-25/h1-5,9-10,14-16H,6-8,11-13H2,(H,28,31)(H2,29,30,32,33)
InChIKeyVIESIVQUGZKDBD-UHFFFAOYSA-N
MW486.01 g/mol
LogP5.76
Rot. Bonds4

About N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787676) has the molecular formula C25H25ClFN3O2S and a molecular weight of 486.01 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787676
Molecular FormulaC25H25ClFN3O2S
Molecular Weight486.01 g/mol
Exact Mass485.13
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H25ClFN3O2S/c26-20-10-19(4-5-21(20)27)28-22(31)17-2-1-3-18(9-17)29-24(33)30-23(32)25-11-14-6-15(12-25)8-16(7-14)13-25/h1-5,9-10,14-16H,6-8,11-13H2,(H,28,31)(H2,29,30,32,33)
InChIKeyVIESIVQUGZKDBD-UHFFFAOYSA-N
XLogP5.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787676) is N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is VIESIVQUGZKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2S/c26-20-10-19(4-5-21(20)27)28-22(31)17-2-1-3-18(9-17)29-24(33)30-23(32)25-11-14-6-15(12-25)8-16(7-14)13-25/h1-5,9-10,14-16H,6-8,11-13H2,(H,28,31)(H2,29,30,32,33).
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 486.01 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).